1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene

C7H3BrF3NO4S — CID 19384331

IUPAC1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C7H3BrF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKeyBGZGRRMMNNHNIE-UHFFFAOYSA-N
MW334.07 g/mol
LogP2.65
Rot. Bonds2

About 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene

1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene (PubChem CID 19384331) has the molecular formula C7H3BrF3NO4S and a molecular weight of 334.07 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene
PubChem CID19384331
Molecular FormulaC7H3BrF3NO4S
Molecular Weight334.07 g/mol
Exact Mass332.89
IUPAC Name1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C7H3BrF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKeyBGZGRRMMNNHNIE-UHFFFAOYSA-N
XLogP2.65
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.07
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene (CID 19384331) is 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is BGZGRRMMNNHNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H.
What are the key properties of 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene?
1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 334.07 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 19384331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).